N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide

C22H20ClN3O4 — CID 157176860

IUPACN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O)c1ncccc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-12(20-17(23)3-2-8-24-20)25-21(29)13-4-6-16-14(9-13)11-26(22(16)30)18-7-5-15(27)10-19(18)28/h2-4,6,8-9,12,18H,5,7,10-11H2,1H3,(H,25,29)/t12-,18-/m0/s1
InChIKeyAOCNZYKAVCJJNS-SGTLLEGYSA-N
MW425.87 g/mol
LogP2.87
Rot. Bonds4

About N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide

N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 157176860) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID157176860
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC NameN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O)c1ncccc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-12(20-17(23)3-2-8-24-20)25-21(29)13-4-6-16-14(9-13)11-26(22(16)30)18-7-5-15(27)10-19(18)28/h2-4,6,8-9,12,18H,5,7,10-11H2,1H3,(H,25,29)/t12-,18-/m0/s1
InChIKeyAOCNZYKAVCJJNS-SGTLLEGYSA-N
XLogP2.87
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
CID 158383440
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157081595
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
CID 174027663
CID 174027663
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338954
CID 174027638
CID 174027638
2-[(3S)-2,6-dioxopiperidin-3-yl]-N-[(R)-(1-fluorocyclopropyl)-(3-fluoro-2-pyridinyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167230778
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167230693
N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338858
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 159944577

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide (CID 157176860) is N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O)c1ncccc1Cl.
What is the InChIKey of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is AOCNZYKAVCJJNS-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-12(20-17(23)3-2-8-24-20)25-21(29)13-4-6-16-14(9-13)11-26(22(16)30)18-7-5-15(27)10-19(18)28/h2-4,6,8-9,12,18H,5,7,10-11H2,1H3,(H,25,29)/t12-,18-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide?
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 157176860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).